1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 785726
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)C(n1ncnc1)C)CC2
• Canonical SMILES: O=C(C(n1cncn1)C)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C19H25N7O2/c1-13(26-12-20-10-23-26)17(27)24-8-5-19(6-9-24)16-15(21-11-22-16)4-7-25(19)18(28)14-2-3-14/h10-14H,2-9H2,1H3,(H,21,22)
• InChIKey: DVTYIQKYGUCURF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 5-(cyclopropylcarbonyl)-1'-[2-(1H-1,2,4-triazol-1-yl)propanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3726947
• LogD (pH = 7.4): -0.9300464
• Log P: -0.91794974
• 摩尔折射率: 113.8336 cm^3
• 极化性: 38.74146 Å^3
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.78
• LOG S: -2.64
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 3